A NEW INDO-TYPE PROCEDURE FOR CONJUGATED NON-RIGID MOLECULES .1. GROUND-STATE CONFORMATIONS AND BARRIERS TO INTERNAL-ROTATION

被引:63
作者
MOMICCHIOLI, F
BARALDI, I
BRUNI, MC
机构
关键词
D O I
10.1016/0301-0104(82)85117-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:161 / 176
页数:16
相关论文
共 71 条
[1]   AB-INITIO CALCULATIONS ON EQUILIBRIUM GEOMETRY AND ROTATION BARRIERS IN BIPHENYL [J].
ALMLOE, J .
CHEMICAL PHYSICS, 1974, 6 (01) :135-139
[2]   AB-INITIO SCF LCAO MO CALCULATIONS ON STYRENE [J].
ALMLOF, JE ;
ISACSSON, PU ;
MJOBERG, PJ ;
RALOWSKI, WM .
CHEMICAL PHYSICS LETTERS, 1974, 26 (02) :215-217
[3]   THERMODYNAMIC PROPERTIES OF GASEOUS 1,3-BUTADIENE AND THE NORMAL BUTENES ABOVE 25-DEGREES C - EQUILIBRIA IN THE SYSTEM 1,3-BUTADIENE, N-BUTENES, AND N-BUTANE [J].
ASTON, JG ;
SZASZ, G ;
WOOLLEY, HW ;
BRICKWEDDE, FG .
JOURNAL OF CHEMICAL PHYSICS, 1946, 14 (02) :67-79
[4]   GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS [J].
BAIRD, NC ;
DEWAR, MJS .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1262-&
[5]   ELECTRONIC-STRUCTURE AND PHYSICOCHEMICAL PROPERTIES OF AZO-COMPOUNDS .19. CONCERNING CONFORMATION OF ISOLATED BENZYLIDENEANILINE [J].
BALLY, T ;
HASELBACH, E ;
LANYIOVA, S ;
MARSCHNER, F ;
ROSSI, M .
HELVETICA CHIMICA ACTA, 1976, 59 (02) :486-498
[6]   PHOTOCHEMICAL CIS-TRANS ISOMERIZATION OF S-TRANS-1,3-PENTADIENE - THEORETICAL-STUDY [J].
BARALDI, I ;
BRUNI, MC ;
MOMICCHIOLI, F ;
LANGLET, J ;
MALRIEU, JP .
CHEMICAL PHYSICS LETTERS, 1977, 51 (03) :493-500
[7]   STEREOISOMERISM AND SPECTROSCOPIC PROPERTIES OF ALPHA,OMEGA-DIPHENYLPOLYENES .2. THEORETICAL STUDY ON CONFORMATIONS, ELECTRONIC TRANSITIONS, AND BAND SHAPE OF BUTADIENE-DERIVATES, HEXATRIENE-DERIVATES, AND OCTATETRAENE-DERIVATIVES [J].
BARALDI, I ;
BRUNI, MC ;
MOMICCHI.F .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 :1571-&
[8]   THE MOLECULAR STRUCTURE OF BIPHENYL AND SOME OF ITS DERIVATIVES [J].
BASTIANSEN, O .
ACTA CHEMICA SCANDINAVICA, 1949, 3 (04) :408-414
[9]   METHOD FOR CALCULATING CNDO-MO BONDING PARAMETERS .1. [J].
BHATTACHARYYA, SP ;
CHOWDHURY, M .
JOURNAL OF PHYSICAL CHEMISTRY, 1977, 81 (16) :1598-1602
[10]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293